N-[(2-bromo-4-methylphenyl)carbamothioyl]-4-tert-butylbenzamide

C19H21BrN2OS — CID 19167840

IUPACN-[(2-bromo-4-methylphenyl)carbamothioyl]-4-tert-butylbenzamide
SMILESCc1ccc(NC(=S)NC(=O)c2ccc(C(C)(C)C)cc2)c(Br)c1
InChIInChI=1S/C19H21BrN2OS/c1-12-5-10-16(15(20)11-12)21-18(24)22-17(23)13-6-8-14(9-7-13)19(2,3)4/h5-11H,1-4H3,(H2,21,22,23,24)
InChIKeyDMJXCQLODKYKFM-UHFFFAOYSA-N
MW405.36 g/mol
LogP5.18
Rot. Bonds2

About N-[(2-bromo-4-methylphenyl)carbamothioyl]-4-tert-butylbenzamide

N-[(2-bromo-4-methylphenyl)carbamothioyl]-4-tert-butylbenzamide (PubChem CID 19167840) has the molecular formula C19H21BrN2OS and a molecular weight of 405.36 g/mol. Its IUPAC name is N-[(2-bromo-4-methylphenyl)carbamothioyl]-4-tert-butylbenzamide.

Molecular Properties

Compound NameN-[(2-bromo-4-methylphenyl)carbamothioyl]-4-tert-butylbenzamide
PubChem CID19167840
Molecular FormulaC19H21BrN2OS
Molecular Weight405.36 g/mol
Exact Mass404.06
IUPAC NameN-[(2-bromo-4-methylphenyl)carbamothioyl]-4-tert-butylbenzamide
SMILESCc1ccc(NC(=S)NC(=O)c2ccc(C(C)(C)C)cc2)c(Br)c1
InChIInChI=1S/C19H21BrN2OS/c1-12-5-10-16(15(20)11-12)21-18(24)22-17(23)13-6-8-14(9-7-13)19(2,3)4/h5-11H,1-4H3,(H2,21,22,23,24)
InChIKeyDMJXCQLODKYKFM-UHFFFAOYSA-N
XLogP5.18
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500405.36
LogP ≤ 55.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(2-bromo-4-methylphenyl)carbamothioyl]-4-tert-butylbenzamide?
The IUPAC name of N-[(2-bromo-4-methylphenyl)carbamothioyl]-4-tert-butylbenzamide (CID 19167840) is N-[(2-bromo-4-methylphenyl)carbamothioyl]-4-tert-butylbenzamide.
What is the SMILES notation for N-[(2-bromo-4-methylphenyl)carbamothioyl]-4-tert-butylbenzamide?
The canonical SMILES for N-[(2-bromo-4-methylphenyl)carbamothioyl]-4-tert-butylbenzamide is Cc1ccc(NC(=S)NC(=O)c2ccc(C(C)(C)C)cc2)c(Br)c1.
What is the InChIKey of N-[(2-bromo-4-methylphenyl)carbamothioyl]-4-tert-butylbenzamide?
The InChIKey is DMJXCQLODKYKFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21BrN2OS/c1-12-5-10-16(15(20)11-12)21-18(24)22-17(23)13-6-8-14(9-7-13)19(2,3)4/h5-11H,1-4H3,(H2,21,22,23,24).
What are the key properties of N-[(2-bromo-4-methylphenyl)carbamothioyl]-4-tert-butylbenzamide?
N-[(2-bromo-4-methylphenyl)carbamothioyl]-4-tert-butylbenzamide has a molecular weight of 405.36 g/mol, XLogP of 5.18, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-bromo-4-methylphenyl)carbamothioyl]-4-tert-butylbenzamide is sourced from PubChem (CID 19167840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).